GENERAL INFO

Title: 000109859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1027.18243553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 1.1595 1.3526 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9903 -121.4882 -121.0563 -5.2794 -8.3737 -0.7386

JOB |

Energies

Energy Value Units
SCF Done: -1027.18242060 Eh
Zero-point correction 0.461623 Eh
Thermal correction to Energy 0.485622 Eh
Thermal correction to Enthalpy 0.486567 Eh
Thermal correction to Gibbs Free Energy 0.406112 Eh
Sum of electronic and zero-point Energies -1026.720798 Eh
Sum of electronic and thermal Energies -1026.696798 Eh
Sum of electronic and thermal Enthalpies -1026.695854 Eh
Sum of electronic and thermal Free Energies -1026.776309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5820 -1.6455 0.7085 1.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7351 -121.3895 -120.5092 -8.0594 4.9916 0.0859

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